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Acta Cryst. (2007). E63, i177  [ doi:10.1107/S1600536807039797 ]

Crystal growth and redetermination of strontium nitride iodide, Sr2NI

A. S. Bailey, D. H. Gregory, P. Hubberstey and C. Wilson

Online 15 August 2007

Key indicators

checkCIF/PLATON results

No syntax errors found




Alert level A
REFLT03_ALERT_3_A  Reflection count > 15% excess reflns - sys abs data present?
           From the CIF: _diffrn_reflns_theta_max           24.85
           From the CIF: _diffrn_reflns_theta_full          24.85
           From the CIF: _reflns_number_total                165
           TEST2: Reflns within _diffrn_reflns_theta_max
           Count of symmetry unique reflns           96
           Completeness (_total/calc)            171.88%
Author Response: ... The data are from two twin components, hence the apparent excess of reflections. Further details of the twinning and how it was dealt with are given in the experimental details. ( _exptl_special_details ) 
PLAT027_ALERT_3_A _diffrn_reflns_theta_full (too) Low ............      24.85 Deg.
Author Response: ... A 2-theta cut-off of 50 degrees was applied so the limit should be 25 degrees. 
PLAT029_ALERT_3_A _diffrn_measured_fraction_theta_full Low .......       0.85
Author Response: ... Output from platon is given below. The calculated value is perhaps due to confusion due to the data coming from two twin components? 
 ===============================================================================
 Summary of Reflection Data in FCF
 ===============================================================================
 Total  (in FCF) ..............    338  (Hmax =  4, Kmax =  5, Lmax = 29) Obs
 Actual Theta(Max) (Deg.) .....  27.35  (Hmax =  5, Kmax =  5, Lmax = 29) Exp
 Actual Theta(Min) (Deg.) .....   5.31

 Unique (Expected) ............    121  (HKL   121, -H-K-L     0)
 Unique (in FCF) ..............    118  (HKL   118, -H-K-L     0)
 Observed [I .gt. 2 Sig(I)] ...    117  (HKL   117, -H-K-L     0)
 Less-Thans ...................      1  (HKL     1, -H-K-L     0)
 Missing (Total) ..............      3  (HKL     3, -H-K-L     0)

 Missing Below Th(Min) ........      1
 Missing Th(Min) to STh/L=0.600      2
 Missing STh/L=0.600 to Th(Max)      0
 Missing Very Strong Refl. ....      0

 Space Group Extinctions ......      0



Alert level B
PLAT021_ALERT_1_B Ratio Unique / Expected Reflections too High ...       1.72      


Alert level C
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?


   3 ALERT level A = In general: serious problem
   1 ALERT level B = Potentially serious problem
   1 ALERT level C = Check and explain
   0 ALERT level G = General alerts; check

   2 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   0 ALERT type 2 Indicator that the structure model may be wrong or deficient
   3 ALERT type 3 Indicator that the structure quality may be low
   0 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check

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